3-(4-Hydroxy-3,5-dimethoxyoxan-2-yl)oxy-17-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol
| Internal ID | c11b3430-cbd0-4949-ac62-3fd32b0bb88c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-17-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol |
| SMILES (Canonical) | CC(CO)C(C)C=CC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4O)OC5C(C(C(CO5)OC)O)OC)C)O)O)C)O |
| SMILES (Isomeric) | CC(CO)C(C)C=CC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4O)OC5C(C(C(CO5)OC)O)OC)C)O)O)C)O |
| InChI | InChI=1S/C35H60O10/c1-18(20(3)16-36)8-9-19(2)21-14-22(37)31-33(21,4)13-11-26-34(5)12-10-24(28(39)27(34)23(38)15-35(26,31)41)45-32-30(43-7)29(40)25(42-6)17-44-32/h8-9,18-32,36-41H,10-17H2,1-7H3 |
| InChI Key | AXKJLGQGOWRRQS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H60O10 |
| Molecular Weight | 640.80 g/mol |
| Exact Mass | 640.41864811 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-(4-Hydroxy-3,5-dimethoxyoxan-2-yl)oxy-17-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/197e4dd0-8452-11ee-ac9c-7791bc71d25d.jpg "2D Structure of 3-(4-Hydroxy-3,5-dimethoxyoxan-2-yl)oxy-17-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7193 | 71.93% |
| Caco-2 | - | 0.8526 | 85.26% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.5591 | 55.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8299 | 82.99% |
| OATP1B3 inhibitior | + | 0.9102 | 91.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7206 | 72.06% |
| P-glycoprotein inhibitior | + | 0.6947 | 69.47% |
| P-glycoprotein substrate | + | 0.6026 | 60.26% |
| CYP3A4 substrate | + | 0.7330 | 73.30% |
| CYP2C9 substrate | - | 0.8007 | 80.07% |
| CYP2D6 substrate | - | 0.8405 | 84.05% |
| CYP3A4 inhibition | - | 0.9077 | 90.77% |
| CYP2C9 inhibition | - | 0.8982 | 89.82% |
| CYP2C19 inhibition | - | 0.8519 | 85.19% |
| CYP2D6 inhibition | - | 0.9559 | 95.59% |
| CYP1A2 inhibition | - | 0.8896 | 88.96% |
| CYP2C8 inhibition | + | 0.5860 | 58.60% |
| CYP inhibitory promiscuity | - | 0.9136 | 91.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7100 | 71.00% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9291 | 92.91% |
| Skin irritation | - | 0.6504 | 65.04% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7610 | 76.10% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6571 | 65.71% |
| skin sensitisation | - | 0.9334 | 93.34% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8895 | 88.95% |
| Acute Oral Toxicity (c) | I | 0.6053 | 60.53% |
| Estrogen receptor binding | + | 0.7417 | 74.17% |
| Androgen receptor binding | + | 0.6815 | 68.15% |
| Thyroid receptor binding | - | 0.5412 | 54.12% |
| Glucocorticoid receptor binding | + | 0.6510 | 65.10% |
| Aromatase binding | + | 0.6487 | 64.87% |
| PPAR gamma | + | 0.6450 | 64.50% |
| Honey bee toxicity | - | 0.5915 | 59.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7475 | 74.75% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 99.23% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.97% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.97% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.74% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.40% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.62% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.40% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.60% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.58% | 97.14% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.31% | 95.58% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.50% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.62% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.16% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 86.99% | 88.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.05% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.59% | 97.28% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.53% | 92.86% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.43% | 92.98% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.26% | 97.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.01% | 96.77% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.36% | 97.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.71% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.48% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.42% | 94.75% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.12% | 95.36% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.96% | 98.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.16% | 96.43% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.02% | 89.67% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.96% | 95.83% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.64% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.23% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.09% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73838012 |
| LOTUS | LTS0179435 |
| wikiData | Q104920615 |